N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 780970
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H27N5O/c1-12-14(13(2)23(3)22-12)9-10-18(24)19-11-17-15-7-5-4-6-8-16(15)20-21-17/h4-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: PRKUHYKBPJYICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.098119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9995
• LogD (pH = 7.4): 2.0021
• Log P: 2.0021334
• 摩尔折射率: 107.2226 cm^3
• 极化性: 35.7217 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5